1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine

C9H13NS — CID 142348741

IUPAC1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine
SMILESCSC1=CC(C)(N)C=CC=C1
InChIInChI=1S/C9H13NS/c1-9(10)6-4-3-5-8(7-9)11-2/h3-7H,10H2,1-2H3
InChIKeyICLWUGJSVKALLK-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.08
Rot. Bonds1

About 1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine

1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine (PubChem CID 142348741) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine
PubChem CID142348741
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine
SMILESCSC1=CC(C)(N)C=CC=C1
InChIInChI=1S/C9H13NS/c1-9(10)6-4-3-5-8(7-9)11-2/h3-7H,10H2,1-2H3
InChIKeyICLWUGJSVKALLK-UHFFFAOYSA-N
XLogP2.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7,7-dimethyl-3-methylsulfanylcyclohepta-1,3,5-triene
CID 178082899
7-amino-7-methyl-1H-azepin-2-one
CID 90959063
3,3-dimethylcyclohepta-1,4,6-trien-1-amine
CID 130311423
7-methyl-2-methylsulfanylcyclohepta-1,3,5-triene
CID 123391368
5-methyl-2-propan-2-yl-1H-cyclohepta[b]pyrrol-5-amine
CID 155307558
5-methylcyclohepta[b]thiophen-5-amine
CID 143260204
(1,3-dimethylcyclohepta-2,4,6-trien-1-yl)methanamine
CID 143194036
1,3-dimethyl-4-(2,2,3-trimethylhexyl)cyclohepta-2,4,6-trien-1-amine
CID 145266138
7-methyl-1H-cyclohepta[c]pyrazol-7-amine
CID 123946475
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 139122662
7-methyl-2-(3-methylpentan-3-ylsulfanyl)-7-phenylsulfanylcyclohepta-1,3,5-triene
CID 123682701
4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine
CID 123759029

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine?
The IUPAC name of 1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine (CID 142348741) is 1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine.
What is the SMILES notation for 1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine?
The canonical SMILES for 1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine is CSC1=CC(C)(N)C=CC=C1.
What is the InChIKey of 1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine?
The InChIKey is ICLWUGJSVKALLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-9(10)6-4-3-5-8(7-9)11-2/h3-7H,10H2,1-2H3.
What are the key properties of 1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine?
1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine has a molecular weight of 167.28 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfanylcyclohepta-2,4,6-trien-1-amine is sourced from PubChem (CID 142348741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).